A1CAY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CT3	CS3	sing	1.51Å	1.43Å
CS3	OS3	doub	1.21Å	1.25Å
CS3	NS3	sing	1.35Å	1.42Å
NS3	C3	sing	1.47Å	1.38Å
OS2	CS2	doub	1.21Å	1.21Å
CT2	CS2	sing	1.51Å	1.41Å
CS2	NS2	sing	1.35Å	1.39Å
O4	C4	sing	1.43Å	1.55Å
C3	C4	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.56Å
NS2	C2	sing	1.46Å	1.41Å
C4	C5	sing	1.53Å	1.58Å
C2	C1	sing	1.53Å	1.58Å
C5	C6	sing	1.51Å	1.49Å
C5	O5	sing	1.43Å	1.53Å
O61	C6	doub	1.21Å	1.44Å
C1	O5	sing	1.43Å	1.39Å
C6	O62	sing	1.34Å	1.46Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
NS2	H8	sing	0.97Å	1.00Å
CT2	H9	sing	1.09Å	1.10Å
CT2	H10	sing	1.09Å	1.10Å
CT2	H11	sing	1.09Å	1.10Å
NS3	H12	sing	0.97Å	1.00Å
CT3	H13	sing	1.09Å	1.10Å
CT3	H14	sing	1.09Å	1.10Å
CT3	H15	sing	1.09Å	1.10Å
O62	H16	sing	0.97Å	0.95Å
C1	O1	sing	1.43Å	1.59Å
O1	HO1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CT3	CS3	OS3	120.2°	120.0°
CT3	CS3	NS3	113.7°	120.0°
CS3	CT3	H13	109.5°	109.4°
CS3	CT3	H14	109.5°	109.5°
CS3	CT3	H15	109.5°	109.5°
OS3	CS3	NS3	126.0°	120.0°
CS3	NS3	C3	126.7°	120.0°
CS3	NS3	H12	116.6°	120.0°
NS3	C3	C4	106.9°	109.5°
NS3	C3	C2	116.7°	109.6°
NS3	C3	H3	109.6°	109.6°
C3	NS3	H12	116.6°	120.0°
OS2	CS2	CT2	122.3°	120.0°
OS2	CS2	NS2	123.4°	120.0°
CT2	CS2	NS2	114.3°	120.0°
CS2	CT2	H9	109.5°	109.4°
CS2	CT2	H10	109.5°	109.4°
CS2	CT2	H11	109.5°	109.5°
CS2	NS2	C2	125.1°	120.0°
CS2	NS2	H8	117.4°	120.0°
O4	C4	C3	115.3°	109.6°
O4	C4	C5	113.4°	109.5°
O4	C4	H4	106.5°	109.6°
C4	O4	HO4	109.5°	114.0°
C4	C3	C2	108.3°	109.0°
C3	C4	C5	108.3°	109.1°
C4	C3	H3	107.8°	109.5°
C3	C4	H4	106.7°	109.5°
C3	C2	NS2	104.7°	109.6°
C3	C2	C1	108.6°	109.2°
C3	C2	H2	108.8°	109.5°
C2	C3	H3	107.3°	109.6°
NS2	C2	C1	115.1°	109.6°
NS2	C2	H2	110.9°	109.5°
C2	NS2	H8	117.4°	120.0°
C4	C5	C6	118.8°	109.5°
C4	C5	O5	110.4°	109.4°
C5	C4	H4	106.1°	109.5°
C4	C5	H5	103.7°	109.5°
C2	C1	O5	112.6°	109.4°
C1	C2	H2	108.5°	109.5°
C2	C1	H1	105.3°	109.5°
C2	C1	O1	110.9°	109.5°
C6	C5	O5	113.4°	109.5°
C5	C6	O61	111.4°	120.0°
C5	C6	O62	110.8°	120.0°
C6	C5	H5	104.5°	109.5°
C5	O5	C1	110.4°	114.1°
O5	C5	H5	104.2°	109.5°
O61	C6	O62	137.8°	120.0°
O5	C1	H1	107.4°	109.5°
O5	C1	O1	114.7°	109.4°
C6	O62	H16	109.5°	117.0°
H1	C1	O1	105.1°	109.5°
H9	CT2	H10	109.4°	109.5°
H9	CT2	H11	109.5°	109.5°
H10	CT2	H11	109.5°	109.5°
H13	CT3	H14	109.5°	109.5°
H13	CT3	H15	109.5°	109.4°
H14	CT3	H15	109.4°	109.5°
C1	O1	HO1	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CT3	CS3	OS3	NS3	175.1°	179.9°
CT3	CS3	NS3	C3	179.3°	180.0°
CT3	CS3	NS3	H12	0.7°	0.1°
CS3	CT3	H13	H14	120.0°	120.0°
CS3	CT3	H13	H15	120.0°	119.9°
CS3	CT3	H14	H15	120.0°	120.0°
OS3	CS3	NS3	C3	3.9°	0.1°
OS3	CS3	NS3	H12	176.0°	179.9°
OS3	CS3	CT3	H13	0.0°	90.0°
OS3	CS3	CT3	H14	120.0°	150.0°
OS3	CS3	CT3	H15	120.0°	29.9°
CS3	NS3	C3	H12	180.0°	180.0°
CS3	NS3	C3	C4	139.5°	85.0°
CS3	NS3	C3	C2	99.2°	155.4°
CS3	NS3	C3	H3	23.0°	35.2°
NS3	CS3	CT3	H13	175.7°	90.1°
NS3	CS3	CT3	H14	64.3°	29.9°
NS3	CS3	CT3	H15	55.7°	150.0°
NS3	C3	C4	O4	45.8°	63.2°
NS3	C3	C4	C2	126.5°	119.9°
NS3	C3	C4	H3	117.7°	120.2°
NS3	C3	C2	H3	123.3°	120.3°
NS3	C3	C2	NS2	55.1°	56.9°
NS3	C3	C4	C5	173.9°	176.9°
NS3	C3	C2	C1	178.5°	176.9°
NS3	C3	C2	H2	63.6°	63.2°
NS3	C3	C4	H4	72.2°	57.0°
OS2	CS2	CT2	NS2	179.8°	180.0°
OS2	CS2	NS2	C2	2.7°	0.0°
OS2	CS2	NS2	H8	177.3°	180.0°
OS2	CS2	CT2	H9	0.0°	120.0°
OS2	CS2	CT2	H10	120.0°	0.0°
OS2	CS2	CT2	H11	120.0°	120.0°
CT2	CS2	NS2	C2	177.0°	180.0°
CT2	CS2	NS2	H8	3.0°	0.0°
CS2	CT2	H9	H10	120.0°	120.0°
CS2	CT2	H9	H11	120.0°	120.0°
CS2	CT2	H10	H11	120.0°	120.0°
CS2	NS2	C2	C3	111.1°	155.3°
CS2	NS2	C2	H8	180.0°	180.0°
CS2	NS2	C2	C1	129.7°	85.0°
CS2	NS2	C2	H2	6.0°	35.1°
NS2	CS2	CT2	H9	179.7°	60.0°
NS2	CS2	CT2	H10	59.8°	180.0°
NS2	CS2	CT2	H11	60.2°	59.9°
O4	C4	C3	C5	128.2°	119.9°
O4	C4	C3	H4	118.0°	120.2°
O4	C4	C3	C2	172.3°	176.9°
O4	C4	C5	H4	116.5°	120.2°
O4	C4	C5	C6	37.3°	62.5°
O4	C4	C5	O5	170.9°	177.5°
O4	C4	C3	H3	71.9°	57.0°
O4	C4	C5	H5	78.0°	57.5°
C4	C3	C2	H3	116.1°	119.8°
C4	C3	C2	NS2	65.5°	63.0°
C3	C4	C5	H4	114.3°	119.9°
C4	C3	C2	C1	57.9°	57.0°
C3	C4	C5	C6	166.5°	177.6°
C3	C4	C5	O5	59.9°	57.6°
C4	C3	C2	H2	175.8°	176.9°
C3	C4	C5	H5	51.2°	62.4°
C3	C4	O4	HO4	130.0°	180.0°
C4	C3	NS3	H12	40.5°	95.0°
C3	C2	NS2	C1	119.2°	119.8°
C3	C2	NS2	H2	117.2°	120.1°
C2	C3	C4	C5	59.5°	57.0°
C3	C2	C1	H2	118.1°	119.9°
C3	C2	C1	O5	59.2°	57.6°
C2	C3	C4	H4	54.3°	62.9°
C3	C2	C1	H1	57.6°	62.3°
C3	C2	NS2	H8	68.9°	24.7°
C2	C3	NS3	H12	80.9°	24.5°
C3	C2	C1	O1	170.8°	177.6°
NS2	C2	C1	H2	124.9°	120.1°
NS2	C2	C1	O5	57.8°	62.4°
NS2	C2	C3	H3	178.4°	177.2°
NS2	C2	C1	H1	174.6°	177.7°
NS2	C2	C1	O1	72.2°	57.5°
C4	C5	C6	O5	132.3°	119.9°
C4	C5	C6	H5	114.9°	120.0°
C4	C5	O5	H5	110.8°	120.0°
C4	C5	C6	O61	68.2°	114.9°
C4	C5	O5	C1	59.8°	61.2°
C4	C5	C6	O62	113.3°	64.9°
C5	C4	C3	H3	56.2°	62.9°
C5	C4	O4	HO4	4.5°	60.3°
C2	C1	O5	C5	59.3°	61.2°
C2	C1	O5	H1	115.5°	120.0°
C2	C1	O5	O1	128.1°	120.0°
C1	C2	C3	H3	58.1°	62.8°
C2	C1	H1	O1	117.2°	120.1°
C1	C2	NS2	H8	50.3°	95.1°
C2	C1	O1	HO1	180.0°	180.0°
C6	C5	O5	H5	113.0°	120.0°
C5	C6	O61	O62	177.9°	179.9°
C6	C5	O5	C1	164.0°	178.8°
C6	C5	C4	H4	79.2°	57.7°
C5	C6	O62	H16	177.9°	180.0°
O5	C5	C6	O61	159.5°	5.0°
O5	C5	C6	O62	19.0°	175.1°
O5	C5	C4	H4	54.4°	62.3°
C5	O5	C1	H1	56.2°	58.8°
C5	O5	C1	O1	172.6°	178.8°
O61	C6	C5	H5	46.7°	125.0°
O61	C6	O62	H16	0.0°	0.1°
O5	C1	C2	H2	177.2°	177.5°
C1	O5	C5	H5	51.0°	58.8°
O5	C1	H1	O1	122.6°	120.0°
O5	C1	O1	HO1	51.1°	60.1°
O62	C6	C5	H5	131.8°	55.1°
H2	C2	C3	H3	59.8°	57.1°
H2	C2	C1	H1	60.5°	57.6°
H2	C2	NS2	H8	174.0°	144.8°
H2	C2	C1	O1	52.7°	62.6°
H3	C3	C4	H4	170.0°	177.2°
H3	C3	NS3	H12	157.0°	144.8°
H4	C4	C5	H5	165.5°	177.7°
H4	C4	O4	HO4	111.8°	59.8°
H1	C1	O1	HO1	66.7°	59.9°
H9	CT2	H10	H11	120.0°	120.0°
H13	CT3	H14	H15	120.0°	120.0°

Release date:	2025-12-17
Definition date:	2025-04-29
Last modified:	2025-12-12
Release status:	REL
Processing site:	RCSB
Derived from:	9OEE